3-[(1S,2S,6S)-1-methyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

• ChemBase编号: 205902
• 分子式: C23H26O5
• 平均质量: 382.44954
• 单一同位素质量: 382.17802393
• SMILES: [C@]1([C@H](C(=C)C)CC=C[C@@H]1COc1cc2oc(=O)ccc2cc1)(CCC(=O)O)C
• Canonical SMILES: OC(=O)CC[C@]1(C)[C@H](C=CC[C@H]1C(=C)C)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C23H26O5/c1-15(2)19-6-4-5-17(23(19,3)12-11-21(24)25)14-27-18-9-7-16-8-10-22(26)28-20(16)13-18/h4-5,7-10,13,17,19H,1,6,11-12,14H2,2-3H3,(H,24,25)/t17-,19+,23-/m1/s1
• InChIKey: UKEZTZMPUHUTIW-HFJQGTKSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,2S,6S)-1-methyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid
• IUPAC传统名: 3-[(1S,2S,6S)-1-methyl-2-{[(2-oxochromen-7-yl)oxy]methyl}-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

登记号

• PubChem SID: 164261812
• PubChem CID: 7092595

理论计算性质

• Acid pKa: 4.408141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0808966
• LogD (pH = 7.4): 1.32326
• Log P: 4.2049727
• 摩尔折射率: 108.2402 cm^3
• 极化性: 41.456253 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Genuine Natural Compounds